6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine

C18H27N — CID 54510107

IUPAC6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
SMILESCCCCCC1NC2CCCCC2=C2C=CC=CC21
InChIInChI=1S/C18H27N/c1-2-3-4-12-17-15-10-6-5-9-14(15)16-11-7-8-13-18(16)19-17/h5-6,9-10,15,17-19H,2-4,7-8,11-13H2,1H3
InChIKeyYIMWBGDGILQIAS-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.52
Rot. Bonds4

About 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine

6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine (PubChem CID 54510107) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine.

Molecular Properties

Compound Name6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
PubChem CID54510107
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
SMILESCCCCCC1NC2CCCCC2=C2C=CC=CC21
InChIInChI=1S/C18H27N/c1-2-3-4-12-17-15-10-6-5-9-14(15)16-11-7-8-13-18(16)19-17/h5-6,9-10,15,17-19H,2-4,7-8,11-13H2,1H3
InChIKeyYIMWBGDGILQIAS-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine?
The IUPAC name of 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine (CID 54510107) is 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine.
What is the SMILES notation for 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine?
The canonical SMILES for 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine is CCCCCC1NC2CCCCC2=C2C=CC=CC21.
What is the InChIKey of 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine?
The InChIKey is YIMWBGDGILQIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-2-3-4-12-17-15-10-6-5-9-14(15)16-11-7-8-13-18(16)19-17/h5-6,9-10,15,17-19H,2-4,7-8,11-13H2,1H3.
What are the key properties of 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine?
6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine has a molecular weight of 257.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine is sourced from PubChem (CID 54510107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).